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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 100, 2002 - Issue 5
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Original Articles

Calculation of nuclear magnetic shieldings XIV. Relativistic mass—velocity corrected perturbation Hamiltonians

T. BABA Kitami Institute of Technology, 165 Koencho, Kitami, 090-8507, Japan
&
H. FUKUI Kitami Institute of Technology, 165 Koencho, Kitami, 090-8507, Japan
Pages 623-633 | Received 21 May 2001, Accepted 30 Aug 2001, Published online: 25 Nov 2009

Citations (21)

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Read on this site (3)

Michał Jaszuński & Kenneth Ruud. (2006) Nuclear magnetic resonance shielding constants in XH4 group XIV hydrides. Molecular Physics 104:13-14, pages 2139-2148.
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H. Fukui, T. Baba, Y. Shiraishi, S. Imanishi, K. Kudo, K. Mori & M. Shimoji. (2004) Calculation of nuclear magnetic shieldings: infinite-order Foldy–Wouthuysen transformation. Molecular Physics 102:7, pages 641-648.
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M.C. RUIZ DE AZÚA, J.I. MELO & C.G. GIRIBET. (2003) Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators. Molecular Physics 101:20, pages 3103-3109.
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Articles from other publishers (18)

Markus Reiher & Alexander Wolf. 2014. Relativistic Quantum Chemistry. Relativistic Quantum Chemistry 675 724 .
Jochen Autschbach. (2014) Relativistic calculations of magnetic resonance parameters: background and some recent developments. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 372:2011, pages 20120489.
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Jochen Autschbach. (2012) Perspective: Relativistic effects. The Journal of Chemical Physics 136:15.
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Takahito Nakajima & Kimihiko Hirao. (2011) The Douglas–Kroll–Hess Approach. Chemical Reviews 112:1, pages 385-402.
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R M Slevinsky, T Temga, M Mouattamid & H Safouhi. (2010) One- and two-center ETF-integrals of first order in relativistic calculation of NMR parameters. Journal of Physics A: Mathematical and Theoretical 43:22, pages 225202.
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Jochen Autschbach. 2010. Relativistic Methods for Chemists. Relativistic Methods for Chemists 521 598 .
Sandra Luber, Irina Malkin Ondík & Markus Reiher. (2009) Electromagnetic fields in relativistic one-particle equations. Chemical Physics 356:1-3, pages 205-218.
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Markus Reiher & Alexander Wolf. 2009. Relativistic Quantum Chemistry. Relativistic Quantum Chemistry 615 656 .
J. Autschbach & S. Zheng. 2009. 1 95 .
P. G. Roura, J. I. Melo, M. C. Ruiz de Azúa & C. G. Giribet. (2006) Mean field linear response within the elimination of the small component formalism to evaluate relativistic effects on magnetic properties. The Journal of Chemical Physics 125:6.
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D. G. Zaccari, M. C. Ruiz de Azúa, J. I. Melo & C. G. Giribet. (2006) Formal relations connecting different approaches to calculate relativistic effects on molecular magnetic properties. The Journal of Chemical Physics 124:5.
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Juan I. Melo, Martín C. Ruiz de Azúa, Juan E. Peralta & Gustavo E. Scuseria. (2005) Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation. The Journal of Chemical Physics 123:20.
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J. Mikko Rautiainen, Todd Way, Gabriele Schatte, Jack Passmore, Risto S. Laitinen, Reijo J. Suontamo & Jussi Valkonen. (2005) A Computational and Experimental Study of the Structures and Raman and 77 Se NMR Spectra of SeX 3 + and SeX 2 (X = Cl, Br, I):  FT-Raman Spectrum of (SeI 3 )[AsF 6 ] . Inorganic Chemistry 44:6, pages 1904-1913.
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Pekka Manninen, Kenneth Ruud, Perttu Lantto & Juha Vaara. (2005) Leading-order relativistic effects on nuclear magnetic resonance shielding tensors. The Journal of Chemical Physics 122:11.
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J. I. Melo, M. C. Ruiz de Azua, C. G. Giribet, G. A. Aucar & P. F. Provasi. (2004) Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach. The Journal of Chemical Physics 121:14, pages 6798-6808.
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Pekka Manninen, Perttu Lantto, Juha Vaara & Kenneth Ruud. (2003) Perturbational ab initio calculations of relativistic contributions to nuclear magnetic resonance shielding tensors . The Journal of Chemical Physics 119:5, pages 2623-2637.
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PHILIP J WILSON. 2003. 117 168 .
H. Fukui & T. Baba. (2002) Calculation of nuclear magnetic shieldings. XV. Ab initio zeroth-order regular approximation method . The Journal of Chemical Physics 117:17, pages 7836-7844.
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